N-(4-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase ID: 714589
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(c2c(OC)cccc2)CCC1)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCCC1c1ccccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-3-21(25)23-16-10-12-17(13-11-16)28-15-22(26)24-14-6-8-19(24)18-7-4-5-9-20(18)27-2/h4-5,7,9-13,19H,3,6,8,14-15H2,1-2H3,(H,23,25)
• InChIKey: LHENZUBNKPKMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(4-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• Synonyms: N-(4-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.9045799
• LogD (pH = 7.4): 2.9045799
• Log P: 2.9045799
• Molar Refractivity: 107.9983 cm^3
• Polarizability: 41.364582 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.759561
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -4.37
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1